6-methylheptane-1,2,3,4,5-pentaol
IUPAC name: 6-methylheptane-1,2,3,4,5-pentol
CAS Number: CID_20671736
Class: Alcohol
Mushrooms contain this compound
1 mushrooms
| MushID |
Thai name |
Common name |
Scientific name |
Family |
| 34 |
เห็ดลม |
flower mushrooms |
Lentinus polychrous Lév. |
Polyporaceae |
2D Structure
Compound Properties
SMILES
OC[C@H]([C@H]([C@@H]([C@@H](C(C)C)O)O)O)O
Physicochemical Properties
| Formula |
C8H18O5 |
| Molecular wieght(g/mol) |
194.23 |
| Num. of Heavy atoms |
13 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
1.00 |
| Num. of Rotatable bonds |
5 |
| Num. of H-bond acceptors |
5 |
| Num. of H-bonds donors |
5 |
| Molar Refractivity |
46.38 |
| TPSA (square Angstrom) |
101.15 |
Lipophilicity
| iLOGP |
0.62 |
| XLOGP3 |
-1.09 |
| WLOGP |
-1.92 |
| MLOGP |
-1.27 |
| Silicos-IT LOGP |
-0.81 |
| Consensus LOGP |
-0.89 |
Water Solubility
| ESOL |
|
| LogS |
-0.03 |
Solubility(mg/ml) |
1.82E+02 |
Solubility(mol/l) |
9.39E-01 |
Class |
Very soluble |
| Ali |
|
| LogS |
-0.54 |
Solubility(mg/ml) |
5.55E+01 |
Solubility(mol/l) |
2.86E-01 |
Class |
Very soluble |
| Silicos-IT |
|
| LogS |
1.57 |
Solubility(mg/ml) |
7.20E+03 |
Solubility(mol/l) |
3.71E+01 |
Class |
Soluble |
Pharmacokinetics
| GI absorbtion |
High |
| BBB permeant |
No |
| Pgp substrate |
No |
| CYP1A2 inhibitor |
No |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
No |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
-8.26 |
Druglikeness
| Lipinski Num. violations |
0 |
| Ghose Num. violations |
1 |
| Veber Num. violations |
0 |
| Egan Num. violations |
0 |
| Muegge Num. violations |
1 |
| Bioavailability Score |
0.55 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
0 |
| Leadlikeness Num. of violations |
1 |
| Synthetic Accessibility |
3.54 |
Biological Activity
| Biological Activity |
JID |
| exhibit the activity of promoting NGF synthesis |
63 |
